3-(2-methylphenyl)-5-sulfanyl-2,3-dihydro-1,3,4-thiadiazole-2-thione

• ChemBase ID: 232551
• Molecular Formular: C9H8N2S3
• Molecular Mass: 240.36822
• Monoisotopic Mass: 239.98496127
• SMILES: n1(c(=S)sc(n1)S)c1c(C)cccc1
• Canonical SMILES: Sc1nn(c(=S)s1)c1ccccc1C
• InChI: InChI=1S/C9H8N2S3/c1-6-4-2-3-5-7(6)11-9(13)14-8(12)10-11/h2-5H,1H3,(H,10,12)
• InChIKey: PRDJFGGJAKYVGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylphenyl)-5-sulfanyl-2,3-dihydro-1,3,4-thiadiazole-2-thione
• IUPAC Traditional name: 3-(2-methylphenyl)-5-sulfanyl-1,3,4-thiadiazole-2-thione
• Synonyms: 5-mercapto-3-(2-methylphenyl)-1,3,4-thiadiazole-2(3H)-thione

Database IDs

• MDL Number: MFCD04624830
• PubChem SID: 164288461
• PubChem CID: 2402616

CALCULATED PROPERTIES

• Acid pKa: 6.0621552
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4258585
• LogD (pH = 7.4): 3.574518
• Log P: 4.522568
• Molar Refractivity: 68.6338 cm^3
• Polarizability: 26.555092 Å^3
• Polar Surface Area: 15.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.594

Product Information

• Purity: 95%